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Variabiloside B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 04c62925-802d-4c8d-91d0-79667cf59907
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O)O)O
SMILES (Isomeric) CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5C(C([C@@H]([C@@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)OC(=O)/C=C\C7=CC=C(C=C7)O)O)O)O
InChI InChI=1S/C42H46O23/c1-15-28(49)31(52)34(55)40(59-15)58-14-25-38(64-26(48)9-4-16-2-6-18(44)7-3-16)33(54)36(57)42(63-25)65-39-30(51)27-22(47)11-19(60-41-35(56)32(53)29(50)24(13-43)62-41)12-23(27)61-37(39)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-29,31-36,38,40-47,49-50,52-57H,13-14H2,1H3/b9-4-/t15?,24-,25?,28-,29+,31-,32?,33?,34?,35?,36?,38-,40+,41+,42-/m0/s1
InChI Key MTAIYYRXJVZTFX-QDLHGSLUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O23
Molecular Weight 918.80 g/mol
Exact Mass 918.24298771 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -2.24
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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LMPK12112083

2D Structure

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2D Structure of Variabiloside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5206 52.06%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6000 60.00%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8840 88.40%
OATP1B3 inhibitior + 0.9821 98.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8007 80.07%
P-glycoprotein inhibitior + 0.6946 69.46%
P-glycoprotein substrate + 0.6517 65.17%
CYP3A4 substrate + 0.6965 69.65%
CYP2C9 substrate - 0.8179 81.79%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.8753 87.53%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.8686 86.86%
CYP inhibitory promiscuity - 0.7318 73.18%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.8395 83.95%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7769 77.69%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9501 95.01%
Acute Oral Toxicity (c) III 0.5224 52.24%
Estrogen receptor binding + 0.7629 76.29%
Androgen receptor binding + 0.6087 60.87%
Thyroid receptor binding + 0.5747 57.47%
Glucocorticoid receptor binding + 0.5923 59.23%
Aromatase binding + 0.5233 52.33%
PPAR gamma + 0.7285 72.85%
Honey bee toxicity - 0.6723 67.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9345 93.45%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.81% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.46% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.88% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.23% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.50% 98.95%
CHEMBL3194 P02766 Transthyretin 93.47% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.27% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.86% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.64% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.18% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.99% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.87% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.96% 94.80%
CHEMBL242 Q92731 Estrogen receptor beta 88.92% 98.35%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.34% 80.78%
CHEMBL4208 P20618 Proteasome component C5 86.17% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.59% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.62% 95.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.61% 91.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.52% 95.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.48% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.45% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.86% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Strychnos variabilis

Cross-Links

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PubChem 44259133
LOTUS LTS0041536
wikiData Q105171566